magnesium bis(tricosyl sulfate)

C46H94MgO8S2 — CID 101286759

IUPACmagnesium bis(tricosyl sulfate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Mg+2]
InChIInChI=1S/2C23H48O4S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-28(24,25)26;/h2*2-23H2,1H3,(H,24,25,26);/q;;+2/p-2
InChIKeyJGJBVNGIQOAOCQ-UHFFFAOYSA-L
MW863.69 g/mol
LogP14.97
Rot. Bonds46

About magnesium bis(tricosyl sulfate)

magnesium bis(tricosyl sulfate) (PubChem CID 101286759) has the molecular formula C46H94MgO8S2 and a molecular weight of 863.69 g/mol. Its IUPAC name is magnesium bis(tricosyl sulfate).

Molecular Properties

Compound Namemagnesium bis(tricosyl sulfate)
PubChem CID101286759
Molecular FormulaC46H94MgO8S2
Molecular Weight863.69 g/mol
Exact Mass862.62
IUPAC Namemagnesium bis(tricosyl sulfate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Mg+2]
InChIInChI=1S/2C23H48O4S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-28(24,25)26;/h2*2-23H2,1H3,(H,24,25,26);/q;;+2/p-2
InChIKeyJGJBVNGIQOAOCQ-UHFFFAOYSA-L
XLogP14.97
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.69
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

potassium decyl sulfate
CID 23673657
calcium nonyl sulfate
CID 101286747
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
copper(1+);dodecyl sulfate
CID 174360133
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
zinc octyl sulfate
CID 139716471
cesium dodecyl sulfate
CID 23711718
sodium pentadecyl sulfate
CID 23700089

Frequently Asked Questions

What is the IUPAC name of magnesium bis(tricosyl sulfate)?
The IUPAC name of magnesium bis(tricosyl sulfate) (CID 101286759) is magnesium bis(tricosyl sulfate).
What is the SMILES notation for magnesium bis(tricosyl sulfate)?
The canonical SMILES for magnesium bis(tricosyl sulfate) is CCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis(tricosyl sulfate)?
The InChIKey is JGJBVNGIQOAOCQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H48O4S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-28(24,25)26;/h2*2-23H2,1H3,(H,24,25,26);/q;;+2/p-2.
What are the key properties of magnesium bis(tricosyl sulfate)?
magnesium bis(tricosyl sulfate) has a molecular weight of 863.69 g/mol, XLogP of 14.97, 46 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(tricosyl sulfate) is sourced from PubChem (CID 101286759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).